1-Benzoylcyclohexanecarbonitrile

CAT: 0127-OR1082818-02Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1082818-02Size:500 mg

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CAS Number

135664-53-8

Purity

95%

Smiles

C (=O) (C1 (C#N) CCCCC1) c1ccccc1

Chemical Information

1-BenZoylcyclohexanecarbonitrile

CAS Number	135664-53-8
PubChem CID	15090600
IUPAC Name	1-benzoylcyclohexane-1-carbonitrile
Molecular Formula	C14H15NO
Molecular Weight	213.27
XLogP	3.5
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	300

SMILES

C1CCC(CC1)(C#N)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H15NO/c15-11-14(9-5-2-6-10-14)13(16)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2

InChIKey

FCXVXXZCSQOFSS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 135664-53-8

CID: 15090600

Formula: C14H15NO

MW: 213.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	213.27
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	213.115364102
Monoisotopic Mass	213.115364102
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	300
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP12620-01	1,1,1,1-Kestohexaose
OR312388	1-Phenylbicyclo[1.1.1]pentane
OR300179	1-Isothiocyanatobicyclo[1.1.1]pentane
OR300174	1-Isocyanatobicyclo[1.1.1]pentane
PC7819M-01	1,1,1-Trifluoropropane
OR1044052-01	1,1,1-Trimethoxypropane
OR305626	1,1,1-Triphenylsilanamine
PC2909	1,1,1-Trifluorobutane
PC01657-01	1,1,1-Trifluorohexane
PC106393	1,1,1-Trifluorodecane

Catalog	Name
297272-01	1,1,1,1,1-Kestoheptaose
N2864-5.1	1,1,1,1-Kestohexaose
112040	1,1,1,1-Kestohexose
410417-01	1,1,1-Trichloromethanesulfonic Acid 1,1'-Anhydride
IFA69273-01	1-Iodobicyclo[1.1.1]pentane
GTR19217879-01	AMPK-α1β1γ1 activator 1
DFA88480-01	1-Bromobicyclo[1.1.1]pentane
AAA91800	1,1,1-Trichloroacetone
HY-133623	1,1,1-Tribromoacetone